Mrv0541 02231221462D          

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M  END
> <DATABASE_ID>
BMDB0007828

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,43,46H,3-11,13,15-16,20-24,26-42H2,1-2H3/b14-12-,19-17-,25-18-/t43-/m0/s1

> <INCHI_KEY>
FDIPKSFMACSLLO-NJXAGVJISA-N

> <FORMULA>
C45H82O5

> <MOLECULAR_WEIGHT>
703.1296

> <EXACT_MASS>
702.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
92.25511833267741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (15Z)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
15.363015462

> <ALOGPS_LOGS>
-7.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
217.05870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007828

> <GENERIC_NAME>
DG(24:1(15Z)/18:2(9Z,12Z)/0:0)

$$$$